5IG6

Ultra-high resolution crystal structure of second bromodomain of BRD2 in complex with inhibitor 6B3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.7293
Spacegroup name	P 2 21 21
Unit cell lengths	32.000, 52.370, 71.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 0.910
R-factor	0.1262
Rwork	0.125
R-free	0.14336
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e3k
RMSD bond length	0.016
RMSD bond angle	1.812
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.220	0.960
High resolution limit [Å]	0.910	0.910
Rmerge	0.054	1.627
Number of reflections	86054
<I/σ(I)>	11.6	0.9
Completeness [%]	99.4	100
Redundancy	4.4	4.1
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	300	30% PEG MME 2000, 50mM Tris-HCl pH 7.5, 50mM NaCl, 20% glycerol